Detailed information for compound 1419553

Basic information

Technical information
  • TDR Targets ID: 1419553
  • Name: 4-amino-N'-[2-(cyclopentylamino)-2-oxoethyl]- N'-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3 ,5-dicarboxamide
  • MW: 455.454 | Formula: C19H20F3N5O3S
  • H donors: 3 H acceptors: 4 LogP: 2.91 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(C(=O)c1snc(c1N)C(=O)N)c1cccc(c1)C(F)(F)F)NC1CCCC1
  • InChi: 1S/C19H20F3N5O3S/c20-19(21,22)10-4-3-7-12(8-10)27(9-13(28)25-11-5-1-2-6-11)18(30)16-14(23)15(17(24)29)26-31-16/h3-4,7-8,11H,1-2,5-6,9,23H2,(H2,24,29)(H,25,28)
  • InChiKey: LDORTFOWWPNCSH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-N'-[2-(cyclopentylamino)-2-oxo-ethyl]-N'-[3-(trifluoromethyl)phenyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[3-(trifluoromethyl)phenyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[2-(cyclopentylamino)-2-keto-ethyl]-N'-[3-(trifluoromethyl)phenyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[2-(cyclopentylamino)-2-oxo-ethyl]-N'-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
  • ASN 03876401

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis set domain proteins, putative 0.0286 0.535 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0132 0.2231 0.2209
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0132 0.2231 0.2209
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0714 0.0688
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0028 0.5
Schistosoma mansoni sodium/solute symporter 0.0132 0.2231 0.2209
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0401 0.0807
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0028 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1026 0.1001
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0297 0.027
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0028 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0446 0.0419
Onchocerca volvulus 0.0132 0.2231 0.3826
Schistosoma mansoni inositol transporter 0.0516 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0401 0.0862
Schistosoma mansoni high-affinity choline transporter 0.0132 0.2231 0.2209
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0297 0.027
Schistosoma mansoni hypothetical protein 0.0041 0.0401 0.0374
Schistosoma mansoni hypothetical protein 0.0205 0.3705 0.3687
Onchocerca volvulus 0.0286 0.535 1
Brugia malayi Bromodomain containing protein 0.0091 0.1399 0.2968
Schistosoma mansoni hypothetical protein 0.0205 0.3705 0.3687
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0119 0.0091
Echinococcus granulosus sodium:glucose cotransporter 2 0.0516 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0297 0.1224
Echinococcus granulosus sodium:myo inositol cotransporter 0.0516 1 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0516 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0028 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.1113 0.1089
Brugia malayi PHD-finger family protein 0.003 0.0177 0.0322
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0028 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0028 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0563 0.1211
Echinococcus granulosus solute carrier family 5 0.0516 1 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0132 0.2231 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0786 0.169
Loa Loa (eye worm) hypothetical protein 0.0046 0.0505 0.1087
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0786 0.164
Echinococcus multilocularis solute carrier family 5 0.0516 1 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0072 0.0156
Loa Loa (eye worm) hypothetical protein 0.006 0.0786 0.169
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0028 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.061 0.1312
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0297 0.027
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0028 0.006
Loa Loa (eye worm) hypothetical protein 0.0085 0.1295 0.2786
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.4649 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0786 0.164
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0119 0.0091
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0028 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0028 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1026 0.1001
Echinococcus granulosus geminin 0.0205 0.3705 0.3687
Echinococcus multilocularis high affinity choline transporter 1 0.0132 0.2231 0.2209
Echinococcus multilocularis zinc finger protein 0.0024 0.0047 0.0019
Echinococcus multilocularis geminin 0.0205 0.3705 0.3687
Brugia malayi Pre-SET motif family protein 0.0036 0.0297 0.0583
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.0714 0.0688
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0119 0.0091
Schistosoma mansoni hypothetical protein 0.0025 0.0072 0.0045
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0516 1 1
Schistosoma mansoni inositol transporter 0.0516 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.0714 0.0688
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0271 0.0243
Loa Loa (eye worm) hypothetical protein 0.0057 0.0714 0.1535
Brugia malayi Sodium:solute symporter family protein 0.0132 0.2231 0.4767
Echinococcus granulosus high affinity choline transporter 1 0.0132 0.2231 0.2209
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0028 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.2231 0.4798
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0714 0.0688
Echinococcus granulosus zinc finger protein 0.0024 0.0047 0.0019
Plasmodium vivax SET domain protein, putative 0.0036 0.0297 1
Schistosoma mansoni zinc finger protein 0.0024 0.0047 0.0019
Brugia malayi Bromodomain containing protein 0.0046 0.0504 0.103
Loa Loa (eye worm) hypothetical protein 0.0132 0.2231 0.4798
Brugia malayi Pre-SET motif family protein 0.0251 0.4649 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0446 0.0419
Brugia malayi GH02984p 0.0132 0.2231 0.4767
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0028 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0047 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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